1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine

C20H27ClN6O — CID 111087003

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN1CCN(c2cc(C/N=C(\N)Nc3ccc(OC)c(Cl)c3)ccn2)CC1
InChIInChI=1S/C20H27ClN6O/c1-3-26-8-10-27(11-9-26)19-12-15(6-7-23-19)14-24-20(22)25-16-4-5-18(28-2)17(21)13-16/h4-7,12-13H,3,8-11,14H2,1-2H3,(H3,22,24,25)
InChIKeyVZGDQUDECJOCSH-UHFFFAOYSA-N
MW402.93 g/mol
LogP2.81
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (PubChem CID 111087003) has the molecular formula C20H27ClN6O and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
PubChem CID111087003
Molecular FormulaC20H27ClN6O
Molecular Weight402.93 g/mol
Exact Mass402.19
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN1CCN(c2cc(C/N=C(\N)Nc3ccc(OC)c(Cl)c3)ccn2)CC1
InChIInChI=1S/C20H27ClN6O/c1-3-26-8-10-27(11-9-26)19-12-15(6-7-23-19)14-24-20(22)25-16-4-5-18(28-2)17(21)13-16/h4-7,12-13H,3,8-11,14H2,1-2H3,(H3,22,24,25)
InChIKeyVZGDQUDECJOCSH-UHFFFAOYSA-N
XLogP2.81
TPSA79.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111086963
1-(3-chloro-4-methoxyphenyl)-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111053502
1-(4-methoxyphenyl)-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041369
1-(4-methoxyphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111041181
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816782
1-(3-chloro-4-methoxyphenyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111033549
1-(3-chloro-4-methoxyphenyl)-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111062155
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111805488
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(3-chloro-4-methoxyphenyl)-2-[(4-ethoxy-3-methylphenyl)methyl]guanidine
CID 111804265
2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-hexylguanidine
CID 111086967
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (CID 111087003) is 1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is CCN1CCN(c2cc(C/N=C(\N)Nc3ccc(OC)c(Cl)c3)ccn2)CC1.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The InChIKey is VZGDQUDECJOCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN6O/c1-3-26-8-10-27(11-9-26)19-12-15(6-7-23-19)14-24-20(22)25-16-4-5-18(28-2)17(21)13-16/h4-7,12-13H,3,8-11,14H2,1-2H3,(H3,22,24,25).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine has a molecular weight of 402.93 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111087003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).